CID 56935829

Ethyl 18-bromo-8e,17e,19z-tricosatrien-4,6-diynoate

Structural Information

Molecular Formula
C25H35BrO2
SMILES
CCC/C=C\C(=C/CCCCCCC/C=C/C#CC#CCCC(=O)OCC)\Br
InChI
InChI=1S/C25H35BrO2/c1-3-5-18-21-24(26)22-19-16-14-12-10-8-6-7-9-11-13-15-17-20-23-25(27)28-4-2/h7,9,18,21-22H,3-6,8,10,12,14,16,19-20,23H2,1-2H3/b9-7+,21-18-,24-22+
InChIKey
GHVRQXGOEFTAJV-MDCZTPBQSA-N
Compound name
ethyl (8E,17E,19Z)-18-bromotricosa-8,17,19-trien-4,6-diynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.18204 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.18932 190.5
[M+Na]+ 469.17126 199.5
[M-H]- 445.17476 190.0
[M+NH4]+ 464.21586 199.6
[M+K]+ 485.14520 186.2
[M+H-H2O]+ 429.17930 179.8
[M+HCOO]- 491.18024 198.9
[M+CH3COO]- 505.19589 236.4
[M+Na-2H]- 467.15671 187.1
[M]+ 446.18149 197.8
[M]- 446.18259 197.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.